4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide

C14H26I2N2O — CID 174439003

IUPAC4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide
SMILESCC(=O)C(CN)c1ccc(C)cc1.CN(C)C.I.I
InChIInChI=1S/C11H15NO.C3H9N.2HI/c1-8-3-5-10(6-4-8)11(7-12)9(2)13;1-4(2)3;;/h3-6,11H,7,12H2,1-2H3;1-3H3;2*1H
InChIKeyIGUPHDOXBXKWAK-UHFFFAOYSA-N
MW492.18 g/mol
LogP3.04
Rot. Bonds3

About 4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide

4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide (PubChem CID 174439003) has the molecular formula C14H26I2N2O and a molecular weight of 492.18 g/mol. Its IUPAC name is 4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide.

Molecular Properties

Compound Name4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide
PubChem CID174439003
Molecular FormulaC14H26I2N2O
Molecular Weight492.18 g/mol
Exact Mass492.01
IUPAC Name4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide
SMILESCC(=O)C(CN)c1ccc(C)cc1.CN(C)C.I.I
InChIInChI=1S/C11H15NO.C3H9N.2HI/c1-8-3-5-10(6-4-8)11(7-12)9(2)13;1-4(2)3;;/h3-6,11H,7,12H2,1-2H3;1-3H3;2*1H
InChIKeyIGUPHDOXBXKWAK-UHFFFAOYSA-N
XLogP3.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.18
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
CID 122606253
4-bromo-3-(4-methylphenyl)butan-2-one
CID 90423564
4-(1-aminocyclopropyl)-3-(4-methylphenyl)butan-2-one
CID 143606866
trimethyl-[[2-(4-methylphenyl)-3-oxobutyl]amino]azanium
CID 174439002
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
4-amino-3-(4-bromo-3-fluorophenyl)butan-2-one
CID 77228789
N-methyl-2-(4-methylphenyl)propanehydrazide
CID 116845714
3-amino-N-ethyl-N-(4-methylphenyl)-2-phenylpropanamide
CID 62876984
2-(4-methylphenyl)pentanamide
CID 91135302
4-(dimethylamino)-4-(4-methylphenyl)butan-2-one
CID 82126356
(2S)-3-amino-N,N-dimethyl-2-phenylpropanamide
CID 94888711
2-amino-1-(4-methylphenyl)ethanol;ethane
CID 145260878

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide?
The IUPAC name of 4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide (CID 174439003) is 4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide.
What is the SMILES notation for 4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide?
The canonical SMILES for 4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide is CC(=O)C(CN)c1ccc(C)cc1.CN(C)C.I.I.
What is the InChIKey of 4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide?
The InChIKey is IGUPHDOXBXKWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C3H9N.2HI/c1-8-3-5-10(6-4-8)11(7-12)9(2)13;1-4(2)3;;/h3-6,11H,7,12H2,1-2H3;1-3H3;2*1H.
What are the key properties of 4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide?
4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide has a molecular weight of 492.18 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methylphenyl)butan-2-one;N,N-dimethylmethanamine;dihydroiodide is sourced from PubChem (CID 174439003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).